31
   Energy =    -638.3861708      kJ/mol
O   -3.0665025   1.1639090  -0.0936920
H   -3.5524825   0.5903861  -0.6859303
H   -2.4482104   1.6249151  -0.6602955
O   -2.1602227  -2.2760321   1.7669416
H   -2.5108775  -2.6162307   0.9440458
H   -2.5196384  -2.8555802   2.4383548
O   -0.7382307  -1.2102183  -1.8144223
H   -1.2244459  -0.7710466  -2.5119711
H   -1.3418072  -1.8751213  -1.4835890
O    0.3824893   0.8562829   1.7761012
H    1.0940561   0.6917442   2.3945275
H    0.7935637   0.7892668   0.9144876
O   -2.2956495   0.5046344  -3.6866253
H   -2.1551479   0.6272431  -4.6252827
H   -1.8866960   1.2690261  -3.2812691
O   -4.3757598  -0.6451521  -2.0429885
H   -3.8504912  -0.2953041  -2.7623984
H   -5.2817083  -0.5200699  -2.3248802
O   -1.0777415   2.4185750  -1.8413976
H   -0.2560443   2.0168492  -1.5598282
H   -0.9028693   3.3593018  -1.8239544
O   -3.0392127  -2.9461248  -0.8549459
H   -3.2771074  -3.7792097  -1.2614269
H   -3.6235301  -2.3060108  -1.2607520
O    1.1818565   0.7104369  -0.9776315
H    2.0365317   0.5743619  -1.3861227
H    0.6570753  -0.0362754  -1.2655146
O   -1.9706232   0.1697484   1.8641013
H   -2.4264623   0.5705302   1.1000527
H   -2.0809197  -0.7997462   1.8741285
H   -1.0275635   0.4195026   1.8852426
31
   Energy =    -637.7346627      kJ/mol
O   -0.9438514  -1.0376407   3.8274975
H   -0.7256453  -1.9372570   3.5847467
H   -1.8923886  -0.9820084   3.7133331
O    1.9944188  -0.4478157   1.1820183
H    1.7065770  -1.2902426   0.8308555
H    2.9476902  -0.5197425   1.2261930
O   -3.1636121  -3.6121340   2.2538984
H   -2.2890887  -3.8907218   2.5249131
H   -3.6324661  -4.4284296   2.0815941
O   -1.8770255  -1.7823918   0.2872101
H   -2.3972948  -2.3865554   0.8165092
H   -2.3539188  -0.9538333   0.3309681
O   -3.8595726  -1.0025919   3.2856880
H   -3.8544340  -1.9219534   3.0199830
H   -4.5034816  -0.9610268   3.9924446
O   -0.3170702  -3.7540935   2.9222637
H    0.2428594  -4.3609966   3.4059979
H    0.1512259  -3.5976278   2.1024659
O   -3.4991950   0.6955717   0.9408167
H   -4.3185322   0.9620324   0.5242394
H   -3.7720954   0.2445671   1.7395479
O    0.7393150  -2.8894517   0.2966558
H   -0.1252497  -2.5100071   0.1404482
H    0.9249895  -3.3960999  -0.4937137
O   -1.0791176   2.1248500   1.4381184
H   -0.9063953   2.7914004   0.7734917
H   -1.9296500   1.7593377   1.1955350
O    0.4224185   0.6621652   2.7020343
H    1.0914890   0.2384523   2.1319485
H   -0.1378473   1.2782633   2.1933979
H   -0.1166270  -0.0028138   3.1704555
31
   Energy =    -637.3838440      kJ/mol
O    1.9862630   1.4848969   1.5876860
H    1.8054116   0.6139258   1.2347647
H    1.8902243   2.0719028   0.8379847
O   -0.2059660  -0.9053423   3.0916513
H   -0.8139791  -1.6126636   3.3058194
H    0.1101072  -1.1186175   2.2138912
O   -1.4482070   2.3516167   1.2160549
H   -1.2105712   3.2588385   1.0254530
H   -1.1764318   1.8643159   0.4385414
O    0.9095331  -1.0679833   0.4737040
H    0.4667871  -0.5520280  -0.1998072
H    1.3492461  -1.7667889  -0.0102118
O   -0.3388667   5.0233261   0.6809522
H   -0.2209679   5.1214539   1.6255802
H   -0.7943635   5.8209128   0.4121969
O    1.6264541   2.5322063   4.1439638
H    2.1741479   2.2024357   4.8560973
H    2.0458458   2.2056028   3.3481674
O    1.4575171   3.2457778  -0.7184425
H    0.9642566   3.9586856  -0.3130935
H    2.1518386   3.6840490  -1.2100595
O   -0.0916860   4.7897392   3.5265386
H   -0.2931067   5.3875698   4.2461771
H    0.6019688   4.2267776   3.8697126
O   -0.3103547   0.9886413  -1.1841890
H    0.2989673   1.7211985  -1.2732851
H   -0.7487729   0.9370076  -2.0332913
O   -0.5771290   1.5133710   3.3643804
H   -0.4841062   0.5457154   3.2796745
H    0.2544341   1.9242859   3.6674273
H   -0.8872260   1.9140650   2.5304321
31
   Energy =    -636.8695302      kJ/mol
O    4.3379155  -0.1448217   3.0569077
H    4.6850016   0.3528856   3.7969550
H    4.1527190   0.5157339   2.3896597
O    4.5152882   1.1222774  -1.9857344
H    3.7577026   1.2589129  -2.5542817
H    5.2526492   1.4818881  -2.4785124
O    2.0016895  -1.6623440  -0.3950219
H    1.8528314  -1.5584340   0.5446032
H    1.3217094  -1.1287350  -0.8058014
O    2.0591134   1.2869002  -3.2915569
H    1.3072978   0.9857126  -2.7817426
H    1.6989817   1.4838946  -4.1560507
O    0.5854946   1.2881853   1.2013468
H    0.7719161   0.5497363   1.7808219
H    0.1350936   1.9224326   1.7587699
O    1.6127510  -1.1437777   2.4624231
H    2.4866248  -0.9297934   2.7886232
H    1.2759787  -1.7883552   3.0844806
O    3.5311846   1.3319679   0.7718234
H    2.5838777   1.4673358   0.7601480
H    3.8167178   1.5598616  -0.1127027
O    5.8092430  -1.4306858   0.8958289
H    5.4369883  -1.0973834   1.7120318
H    6.3135345  -2.2002396   1.1591313
O    0.0353893   0.2672679  -1.4621071
H   -0.8877320   0.1118913  -1.6609951
H    0.0256379   0.7260733  -0.6223132
O    4.3227056  -1.1790943  -1.0457207
H    4.4291136  -0.2935721  -1.4415913
H    4.9186772  -1.3002257  -0.2826148
H    3.3935724  -1.3483877  -0.8002886
31
   Energy =    -635.8997708      kJ/mol
O    4.6838155   1.8338353   1.9283455
H    5.6315196   1.7008439   1.9237111
H    4.4626827   2.0141160   1.0148629
O    2.9584263  -0.3707827   2.8015113
H    3.6061710   0.2799895   2.5317451
H    2.8793205  -0.9564417   2.0487849
O    0.1488408   1.5622011   0.6949805
H    0.5090891   2.4486134   0.6763866
H    0.5629076   1.1196874  -0.0456824
O    2.2890191  -1.8144195   0.4575055
H    2.1116173  -1.2447156  -0.2907039
H    2.1551879  -2.7003201   0.1211715
O    1.5858849   4.1183425   0.8100857
H    1.9856823   4.1701812   1.6780293
H    1.1247350   4.9507427   0.7085873
O    3.0793412   3.8310559   3.3400797
H    3.7067420   3.1992520   2.9893045
H    3.6207088   4.4933801   3.7691475
O    3.5739963   2.6002141  -0.7080991
H    4.0579702   3.1175688  -1.3514999
H    2.9504830   3.2168406  -0.3248834
O    0.7534705   2.5275550   4.4294053
H    0.6723869   2.5196133   5.3829323
H    1.5581637   3.0175586   4.2614269
O    1.7868859   0.3456190  -1.4423425
H    2.4703766   1.0124587  -1.3789659
H    1.6104569   0.2716946  -2.3800308
O    0.6764320   0.5844746   2.9040206
H    1.5477396   0.1463529   2.8714919
H    0.6608927   1.2933968   3.5743739
H    0.4158696   0.9210747   2.0259584
31
   Energy =    -635.7615852      kJ/mol
O   -1.2129663   0.7079646   5.4592825
H   -1.2672595   1.3269005   4.7313939
H   -1.8000903   1.0676333   6.1239441
O   -3.3025723  -3.4366017   2.5366160
H   -2.9222199  -3.2146968   3.3862875
H   -3.3351506  -4.3930324   2.5311046
O    0.4613178  -1.6778704   1.7403705
H    0.8390006  -0.8068060   1.8605942
H    0.7257917  -2.1635914   2.5213827
O   -1.6835781  -2.0256131   4.3682293
H   -1.6710979  -1.1460795   4.7452123
H   -0.7882047  -2.3455689   4.4767928
O    1.5787723   0.9471086   2.6111034
H    1.7769359   0.6909414   3.5116370
H    2.4093736   1.2750148   2.2669663
O   -0.9805193   2.2995267   2.9917276
H   -0.1067537   1.9781062   2.7702015
H   -0.9250176   3.2472246   2.8707340
O    1.6137605  -0.0478218   5.3744997
H    0.7190595   0.2276445   5.5731947
H    2.1256085   0.2360525   6.1316512
O   -2.9240399   0.4635693   1.9329669
H   -2.3337275   1.1661148   2.2046510
H   -3.6292839   0.9105817   1.4653538
O    1.1658394  -2.7632624   4.3650140
H    1.6764670  -3.4965204   4.7077145
H    1.4997425  -1.9988094   4.8340252
O   -1.9712363  -1.7224251   1.3088909
H   -2.4397095  -2.4400534   1.7755044
H   -2.3644748  -0.8524611   1.5106629
H   -1.0160367  -1.7344803   1.5079736
31
   Energy =    -635.3116694      kJ/mol
O   -2.0570119  -2.1683077   3.6038345
H   -1.7683351  -2.8769387   4.1786032
H   -2.5775872  -2.6039401   2.9292405
O    1.3308096  -3.2600732   3.7993358
H    1.4293449  -3.8583501   3.0589260
H    2.2275582  -3.0643492   4.0702332
O    0.6873368  -2.3770310   0.5543999
H    0.7894275  -3.3088335   0.7472028
H   -0.0721068  -2.3343093  -0.0263509
O   -1.5614716   0.6162997   1.0228336
H   -1.8029093   0.0333046   0.3033366
H   -1.3291481   1.4405727   0.5956908
O   -1.6515425  -5.8183841   2.5460431
H   -1.4766861  -5.5108415   3.4352528
H   -1.9593784  -6.7173770   2.6596213
O   -0.9647499  -4.4929720   5.0448437
H   -0.9466777  -4.6447840   5.9895541
H   -0.1010956  -4.1332931   4.8433900
O   -3.2212481  -3.6465615   1.3024630
H   -2.7859189  -4.4490466   1.5894426
H   -4.1484003  -3.8795628   1.2582979
O    1.0059913  -5.0610417   1.5175315
H    0.1717161  -5.4577646   1.7674258
H    1.5193097  -5.7863444   1.1621563
O   -1.9689577  -1.8007133  -0.5753531
H   -2.3061695  -1.9079268  -1.4645352
H   -2.4758528  -2.4199879  -0.0505602
O   -0.2414291  -0.9743531   2.4073624
H    0.2254272  -1.5683313   1.7897698
H   -0.6822966  -0.2447337   1.9325183
H   -0.8728439  -1.4674590   2.9644509
31
   Energy =    -634.7447187      kJ/mol
O    2.6267346  -0.8758621   3.1833840
H    2.0630908  -0.1509515   2.9138256
H    2.3287893  -1.6188646   2.6589537
O    4.2749959   2.7833176  -0.1707140
H    4.8052024   3.5321600  -0.4426834
H    4.3285149   2.7862281   0.7847851
O    5.0300840  -0.0594865  -0.0369717
H    4.9027452   0.8819295  -0.1526090
H    4.2768530  -0.4584033  -0.4721265
O    4.1328905   2.1474909   2.6382278
H    4.3960214   2.5745474   3.4532346
H    3.1866571   2.0320337   2.7228641
O    2.4610619  -1.1850967  -0.9999137
H    2.0456072  -0.3258607  -0.9294709
H    2.3071744  -1.4521029  -1.9059367
O    2.5379635  -3.0809757   1.2104548
H    1.8829134  -3.7728035   1.1202614
H    2.4366622  -2.5505956   0.4203369
O    1.2905363   1.5178468   2.3386762
H    1.2319885   1.5958979   1.3866618
H    0.4823052   1.9155505   2.6618564
O    5.2852668  -3.2761160   2.1943821
H    5.9245773  -3.8457909   1.7670602
H    4.4479686  -3.5156128   1.7976148
O    1.6368468   1.6188542  -0.5869073
H    1.0842374   2.1212937  -1.1852623
H    2.4592748   2.1070480  -0.5532865
O    4.9772689  -0.8130985   2.3279778
H    5.2345631  -1.7540490   2.3035356
H    5.0300345  -0.4080020   1.4418073
H    4.0902657  -0.6981260   2.7180961
31
   Energy =    -634.6069001      kJ/mol
O   -0.6896350   5.3265819  -2.0460949
H   -0.0224170   4.6595773  -2.2066448
H   -0.6616129   5.4707819  -1.1004351
O    2.2054650   2.0685767  -0.6653790
H    1.9003750   2.3020163  -1.5418932
H    2.9337262   1.4666404  -0.8175615
O   -1.7162000   1.9973029  -0.1978283
H   -1.7243244   1.8731685  -1.1467097
H   -2.3635236   2.6843786  -0.0405060
O    0.9187352   2.9557542  -3.0488770
H    1.2786026   3.1406826  -3.9161418
H    0.0724199   2.5444605  -3.2233454
O   -3.6245144   4.2285039   0.0127980
H   -3.7337360   4.3687580  -0.9275481
H   -4.5173561   4.1553578   0.3494500
O    0.5498230   4.1696853   2.1998884
H    0.6516887   4.3626327   3.1316856
H   -0.0819103   4.8176893   1.8886730
O   -3.2793659   4.4517956  -2.9010208
H   -3.6901949   5.0182839  -3.5538314
H   -2.4368416   4.8676302  -2.7191260
O   -1.3477697   5.8321768   0.8735802
H   -1.5680519   6.7533853   1.0103349
H   -2.1860933   5.4107450   0.6852719
O   -1.8033293   1.9172296  -3.1389646
H   -2.2028729   1.2180362  -3.6560185
H   -2.3906966   2.6642991  -3.2518278
O    0.4099281   2.0361758   1.0022115
H    1.1519578   1.9784284   0.3711467
H    0.4713982   2.8420978   1.5489260
H   -0.4500164   1.9833038   0.5440786
31
   Energy =    -634.4546280      kJ/mol
O   -0.5869563  -0.2535369   4.5181956
H   -1.0893628   0.0801458   3.7751648
H   -0.3684405  -1.1529928   4.2751293
O   -0.3300525  -3.6526583   1.5109721
H    0.0374094  -3.5653688   2.3902920
H   -0.2010206  -4.5742748   1.2877567
O    1.7146428  -0.2697084   1.2652207
H    2.1917514  -0.6050047   2.0240323
H    1.4748435   0.6241746   1.5087794
O    0.7312896  -2.9454364   4.0588778
H    0.7575271  -3.4445444   4.8749992
H    1.5588594  -2.4650310   4.0450931
O    0.9409705   2.3704368   2.3082892
H    1.3204262   3.2004521   2.0202975
H    1.2813957   2.2458399   3.1939740
O   -1.8062011   1.3916285   2.2892242
H   -2.4341981   2.0343928   2.6183521
H   -0.9728631   1.8615288   2.2648806
O    1.7905728   1.2997231   4.9161666
H    1.8576911   1.7009692   5.7823929
H    0.9601154   0.8245364   4.9359015
O   -1.9924622  -0.3419008   0.0219050
H   -2.8920565  -0.5766884  -0.2049342
H   -2.0816250   0.2739349   0.7489866
O    2.9920647  -1.1300588   3.7717110
H    3.9335510  -1.2557352   3.8885883
H    2.7914400  -0.3408508   4.2744550
O    0.0673069  -1.6654615   0.1257577
H   -0.0594682  -2.5003559   0.6147006
H   -0.7731790  -1.1787867   0.0313291
H    0.7531610  -1.1108384   0.5431099
31
   Energy =    -634.3800181      kJ/mol
O    0.1826908  -3.6678827  -3.6221632
H    0.6632981  -3.5351454  -4.4390161
H   -0.7385476  -3.6516867  -3.8808306
O    1.8915100  -1.3881539  -1.0420296
H    2.5329996  -1.1834722  -0.3619945
H    1.6175912  -2.2849776  -0.8509091
O   -0.8729740  -0.3927645  -1.3708008
H   -1.4182888  -1.1560850  -1.1815265
H   -0.0029257  -0.6355268  -1.0546779
O    0.5193532  -3.9829097  -0.8244221
H    0.4829424  -4.0165526  -1.7801385
H    0.8483159  -4.8438513  -0.5667122
O   -1.7849024  -1.1758934  -5.2931829
H   -2.4481128  -0.7340128  -5.8230364
H   -2.2624371  -1.8731961  -4.8442053
O    2.1037376  -3.0251168  -5.7399578
H    2.8238019  -3.6463821  -5.8466726
H    1.9129669  -2.7245361  -6.6282759
O   -2.7607646  -3.3543553  -3.7567025
H   -2.7458594  -3.2584407  -2.8046366
H   -3.4365889  -4.0117760  -3.9207473
O    2.0617823  -0.7499434  -3.9001277
H    2.1890897  -1.5236477  -4.4487857
H    2.1942006  -1.0655331  -3.0064165
O   -2.2621908  -2.9659277  -0.9013593
H   -1.4417151  -3.4242033  -0.7206536
H   -2.8068424  -3.1378823  -0.1334807
O   -0.2878542   0.0339285  -3.7399232
H    0.6317884  -0.2626195  -3.8759467
H   -0.8972880  -0.4030946  -4.3642522
H   -0.5706518  -0.1004406  -2.8157175
31
   Energy =    -634.2558769      kJ/mol
O    0.7754355  -1.6955237  -6.2566869
H    0.9460586  -1.9924423  -7.1503190
H   -0.1779772  -1.7140047  -6.1759782
O    1.1726020  -3.3657275  -3.8194882
H    0.3167551  -3.7939338  -3.8153926
H    1.1966687  -2.8862325  -4.6473509
O   -0.7081307  -0.9847983  -1.2557414
H   -0.9932663  -0.4154721  -1.9701759
H   -1.3698760  -1.6752543  -1.2208840
O   -1.6521769  -4.2248688  -3.9884683
H   -1.9295792  -3.4631855  -4.4971309
H   -2.0510151  -4.9704736  -4.4366343
O   -1.2369252   0.6082141  -3.6641018
H   -1.6688847   1.4513918  -3.5287737
H   -0.3806635   0.8332353  -4.0274649
O    1.4259003   0.8299173  -4.9542863
H    1.6836432   1.5166428  -5.5689634
H    1.3112566   0.0514610  -5.4990008
O   -2.0265198  -1.6628555  -5.3878884
H   -1.9079588  -0.9247163  -4.7904396
H   -2.8338594  -1.4612635  -5.8605562
O    2.8252611   0.0312916  -2.5583560
H    2.5257136   0.3946953  -3.3914588
H    3.7647907   0.2125729  -2.5418449
O   -2.5185059  -3.1811105  -1.3619177
H   -2.3045010  -3.7037444  -2.1345153
H   -2.8263995  -3.8193091  -0.7186796
O    1.4937505  -1.9119574  -1.8522982
H    1.3951334  -2.5336700  -2.5979078
H    2.0969865  -1.1792466  -2.0790729
H    0.6273824  -1.5779519  -1.5522445
31
   Energy =    -633.9895673      kJ/mol
O   -1.7423253   1.9148828   2.0357313
H   -1.4608994   1.7269125   1.1405677
H   -2.2569211   1.1494062   2.2908547
O   -1.4643174   4.6194525  -1.1635585
H   -1.1279205   5.3109899  -1.7331764
H   -2.0314246   5.0755950  -0.5421290
O   -4.8769310   3.1847069   0.4793533
H   -4.4419977   4.0369922   0.4965022
H   -5.0252815   2.9728190   1.4007364
O   -1.3237575   1.8440543  -0.9170263
H   -1.2263833   2.7833914  -1.0719951
H   -0.6934752   1.4366337  -1.5108309
O   -5.0438287   2.6548130   3.3953806
H   -4.3262356   3.2588832   3.5851451
H   -5.7570580   2.9437469   3.9643028
O   -3.8250785   0.0279102   3.0510029
H   -4.3095407   0.8166365   3.2940225
H   -3.7487633  -0.4671927   3.8664172
O   -2.6114069   4.3243417   3.3240348
H   -1.9962585   4.6053661   4.0011382
H   -2.1895245   3.5685772   2.9157621
O   -4.0138376  -0.7120945   0.3238941
H   -4.6252471  -1.4233508   0.1337780
H   -4.0504201  -0.6124699   1.2749924
O   -3.3258341   5.6643897   0.8233739
H   -3.6395599   6.5633111   0.9201612
H   -3.0281658   5.4188865   1.6991438
O   -3.7721353   1.4376787  -0.8329288
H   -2.8185414   1.6098087  -0.9478875
H   -3.9278615   0.5697950  -0.4149422
H   -4.2040041   2.1550712  -0.3319068
31
   Energy =    -633.6229596      kJ/mol
O   -2.3550775   2.8294096  -0.3315188
H   -2.4166140   3.5855225  -0.9149208
H   -2.2056005   2.0869248  -0.9165182
O   -2.6335007   2.9817385   4.1513365
H   -1.9276504   2.9865432   3.5051140
H   -2.6329757   3.8676285   4.5133447
O   -3.7490694  -0.8050442   3.5819856
H   -2.8044909  -0.7783121   3.4306315
H   -4.1127454  -1.1495262   2.7665574
O   -0.7418339   2.4572139   2.0447623
H   -1.2077554   2.6250337   1.2258576
H    0.1180375   2.8575928   1.9176042
O   -1.8530580  -1.7590867   0.3029225
H   -1.4109158  -2.5993709   0.1834064
H   -1.4429123  -1.3809796   1.0805257
O   -4.6695627  -1.1670086   0.7729440
H   -5.3116903  -1.7468837   0.3639597
H   -3.8244189  -1.4812809   0.4522943
O   -2.1223426   0.3648192  -1.6939789
H   -1.9212392   0.0678838  -2.5812433
H   -1.9385208  -0.3936138  -1.1400474
O   -4.7789672   1.7527494   0.9345640
H   -4.0443894   2.1324762   0.4528439
H   -4.7884058   0.8327989   0.6710242
O   -0.9458896  -0.4022642   2.7440114
H   -0.2283297  -0.6332511   3.3335909
H   -0.8115107   0.5262749   2.5553085
O   -4.5030381   1.5737588   3.3857787
H   -4.6733540   1.7222458   2.4365001
H   -4.2533522   0.6467477   3.5604008
H   -3.8295695   2.1924471   3.7261469
31
   Energy =    -633.5644062      kJ/mol
O   -2.7500076  -0.3516083   1.5255154
H   -2.5620672   0.5549788   1.2833802
H   -3.5441227  -0.2980006   2.0568899
O   -0.2114894  -4.6240238   0.9816557
H   -0.2450736  -4.7899343   0.0397443
H    0.3338642  -5.3291416   1.3298647
O   -1.7224472   0.4714098   5.0943430
H   -2.2756350  -0.2998424   5.2168360
H   -2.3183052   1.1437330   4.7645157
O   -1.2403593  -2.4879579   2.5397740
H   -1.7973197  -1.9691855   1.9596693
H   -0.8927379  -3.1822917   1.9803893
O   -3.6717775   2.3377058   3.8492631
H   -4.2851715   1.6096118   3.7519070
H   -4.1598984   2.9981871   4.3405406
O   -2.1146541   2.5783058   1.3807314
H   -2.6359683   2.6889154   2.1756203
H   -2.4304846   3.2617902   0.7900102
O   -4.9540872  -0.2433362   3.4968554
H   -4.5294105  -0.9517927   3.9801673
H   -5.8535523  -0.5448560   3.3707619
O    0.3649813   1.2212301   1.6829375
H    1.1406285   1.7772622   1.6118670
H   -0.3702253   1.8152656   1.5331232
O   -3.1228992  -2.1078271   4.8072283
H   -2.5229960  -2.4335811   4.1365185
H   -3.2009587  -2.8301541   5.4301261
O   -0.1237016  -0.4393644   3.4315394
H   -0.4860277  -1.2522702   3.0314273
H    0.1063995   0.2193778   2.7494120
H   -0.7367242  -0.0659162   4.0925427
31
   Energy =    -633.3491071      kJ/mol
O    2.4783547   0.5480268   1.6012917
H    2.5284762   0.9136665   0.7183156
H    3.0636811   1.0977877   2.1218752
O    4.4847126  -0.8478816  -1.2565595
H    5.1521615  -0.7740516  -1.9384043
H    3.9187844  -0.0881168  -1.3919626
O    1.4607933  -3.1747016  -2.5068979
H    0.9761008  -2.3525991  -2.5781151
H    0.8236424  -3.7993040  -2.1608315
O    2.4015862   1.1236320  -1.2990099
H    2.3277961   1.9945629  -1.6887352
H    1.6099428   0.6665317  -1.5822260
O   -0.3581367  -4.8418091  -0.9290576
H    0.2941221  -5.1114214  -0.2827459
H   -0.8175715  -5.6497164  -1.1572172
O    1.7281340  -5.0756027   1.0303263
H    2.0768840  -5.7017349   1.6645054
H    1.7870111  -4.2288532   1.4723670
O   -0.9288578  -2.2026356   0.1485768
H   -0.9073511  -3.1080110  -0.1607517
H   -1.7500123  -2.1351954   0.6354117
O    1.7251768  -2.1695734   1.3344543
H    0.8122575  -2.1025152   1.0552899
H    1.9742359  -1.2727092   1.5568400
O    0.1008703  -0.5472045  -2.0365290
H   -0.3498580  -0.9679375  -1.3046280
H   -0.6030788  -0.1958694  -2.5813873
O    3.0864851  -2.7869406  -0.6655285
H    2.5994033  -2.5701864   0.1517564
H    2.4760757  -3.0096248  -1.3935379
H    3.6923778  -2.0652894  -0.9191012
31
   Energy =    -633.1182744      kJ/mol
O   -3.7572148  -2.5123124   0.4338169
H   -3.7079110  -1.9111792  -0.3091900
H   -2.9353081  -3.0014539   0.4012395
O   -2.1283407   2.4351334   0.9749687
H   -1.8795637   3.3591223   0.9893111
H   -1.6918944   2.0814751   0.2001837
O   -1.6021797   0.1327175   2.7163170
H   -0.8977426  -0.2646382   2.2047232
H   -1.7699273   0.9696253   2.2835383
O   -1.0294429   0.6748889  -1.1498663
H   -1.8871028   0.3255648  -1.3912030
H   -0.6334530   0.9338073  -1.9817344
O   -1.1465245  -3.6689349   1.1996413
H   -0.6874353  -4.4139908   0.8123688
H   -0.5762089  -2.9200552   1.0270995
O   -2.5294862  -3.5199419   3.7774839
H   -1.9200286  -3.7915963   3.0914689
H   -2.0627945  -3.6929510   4.5948688
O   -3.7478325  -0.3200649  -1.5329562
H   -4.1832742   0.1341059  -0.8118662
H   -4.3793964  -0.2899086  -2.2513356
O   -4.5521261   0.8451821   0.9892717
H   -3.8860868   1.5293572   1.0536711
H   -5.3579594   1.2664006   1.2876993
O    0.2362773  -1.1433149   0.7754987
H    1.1863515  -1.0283799   0.7750205
H   -0.0723521  -0.5902471   0.0580622
O   -3.4788958  -1.4923292   2.6971855
H   -3.1711164  -2.2411470   3.2419143
H   -2.8280455  -0.7653024   2.6937943
H   -3.6947599  -1.7791431   1.7898123
31
   Energy =    -632.7723531      kJ/mol
O   -2.4402177  -0.6929017  -2.5277655
H   -2.5588230  -0.6487084  -3.4763597
H   -3.3298659  -0.7168786  -2.1759098
O    1.2180769  -1.0221540   0.2173159
H    0.7385635  -1.6123334  -0.3637232
H    2.1015884  -0.9906991  -0.1491119
O   -2.0408380  -0.1299676   2.3589076
H   -2.1012453  -1.0656707   2.1674344
H   -2.8296404   0.2458995   1.9685668
O   -0.7076775  -2.6212023  -1.1899897
H   -0.5732830  -3.3806646  -1.7565638
H   -1.2808931  -2.0443423  -1.6944773
O   -5.0033637  -0.6090099  -1.1481995
H   -5.0148849  -1.2719551  -0.4581109
H   -5.8724970  -0.6614004  -1.5453315
O   -3.9537962   1.4090552   0.7230777
H   -4.5804783   2.0440487   1.0693493
H   -4.4787329   0.8323696   0.1683467
O   -4.7249199  -2.2798277   1.1254659
H   -5.3225743  -2.8077462   1.6545807
H   -3.8653268  -2.6755176   1.2682264
O   -1.5585301   1.6992385  -0.9756278
H   -2.3892497   1.8322749  -0.5194946
H   -1.7430758   1.0100468  -1.6134436
O   -1.9157003  -2.9287256   1.4805624
H   -1.4688368  -2.9272582   0.6342987
H   -1.4398561  -3.5751496   2.0016761
O   -0.2342383   0.8317673   0.9495134
H    0.4099284   0.1536396   0.6713452
H   -0.6781717   1.2357872   0.1801781
H   -0.8821345   0.4671870   1.5815715
31
   Energy =    -632.4709117      kJ/mol
O   -3.6031073  -1.8503446   3.3758699
H   -3.1314838  -1.1996669   3.8955247
H   -4.1614018  -1.3340600   2.7948288
O   -1.1341836  -4.2071602   2.5382962
H   -0.6499730  -5.0154953   2.3710070
H   -2.0102928  -4.5000296   2.7883191
O   -1.0077590  -0.4685652   1.1555971
H   -0.5361404  -0.6521422   1.9678327
H   -1.6324200   0.2171822   1.3909702
O   -3.9786502  -4.5929250   2.8621972
H   -4.5576425  -5.0942685   3.4360211
H   -3.9976868  -3.7051377   3.2190201
O   -2.9911330   1.4838511   2.1400948
H   -2.9106677   2.4313404   2.0322028
H   -2.7181810   1.3214498   3.0428540
O   -5.1013346  -0.3693686   1.3177947
H   -4.5176212   0.3787642   1.4420015
H   -5.9730502   0.0174611   1.2382599
O   -1.9493289   0.2780732   4.6017942
H   -1.1850964  -0.2863060   4.4865724
H   -1.9144184   0.5441105   5.5204110
O   -4.2853371  -2.9433106   0.2605269
H   -4.6913375  -2.1182370   0.5256088
H   -4.5443056  -3.5666354   0.9389463
O    0.0473915  -1.6362031   3.6495513
H    0.9653644  -1.7702720   3.8845038
H   -0.2820967  -2.5144222   3.4597621
O   -1.8342226  -2.7335988   0.6131994
H   -1.5478250  -3.3505517   1.3128644
H   -2.7984629  -2.7814262   0.4712877
H   -1.5492724  -1.8206970   0.8071047
31
   Energy =    -632.4583439      kJ/mol
O    2.5837295  -1.1919392   2.9730191
H    2.6124009  -0.4852342   2.3283508
H    2.2409436  -0.7794808   3.7656269
O    3.1341857  -1.6585752  -2.7184924
H    2.8769751  -1.8554351  -3.6190145
H    2.3080376  -1.4975128  -2.2630920
O    4.0380352  -4.0819305   0.3998257
H    3.1074896  -3.9535720   0.5827476
H    4.4821088  -3.7754403   1.1902139
O    2.3556795  -2.1851455  -5.4170888
H    2.5751113  -1.6030276  -6.1443025
H    2.2640571  -3.0482187  -5.8202777
O    2.7791549   0.6231135   0.6769894
H    2.1710082   0.1912662   0.0773922
H    2.6262512   1.5580075   0.5411769
O    5.2074887  -2.4435404   2.5769300
H    4.4064109  -2.0642714   2.9378742
H    5.7501754  -2.6306394   3.3426561
O    0.9792099  -1.1184625  -0.8691388
H    0.9486769  -1.8481885  -0.2507385
H    0.0654328  -0.9731056  -1.1135443
O    5.4648170  -0.5327482   0.3094084
H    4.6613797  -0.0241577   0.4174610
H    5.5595364  -1.0091737   1.1339678
O    1.3084770  -3.1650119   1.2012317
H    0.6581831  -3.7377389   1.6073756
H    1.6063652  -2.5983937   1.9126091
O    4.9045762  -2.4148370  -1.2404355
H    4.2317525  -2.1559690  -1.8980686
H    5.1939999  -1.6492365  -0.7091395
H    4.5838870  -3.1400809  -0.6717833
31
   Energy =    -631.8425516      kJ/mol
O   -0.8197126  -2.2660306  -1.3705075
H   -0.3645536  -2.1201750  -2.1996081
H   -0.1194970  -2.4202280  -0.7366523
O    1.2959320  -4.0506552  -0.0237258
H    1.6211528  -4.2113456  -0.9093111
H    2.0576372  -4.1862489   0.5395421
O   -1.1424166  -5.7747172  -2.5132052
H   -1.8797384  -5.3046159  -2.9020658
H   -0.3678531  -5.3718295  -2.9051032
O    1.5583362  -4.5400059  -2.8446514
H    2.2304014  -4.9754636  -3.3686326
H    1.3737532  -3.7289092  -3.3178349
O   -3.5032960  -4.3180526  -3.4388094
H   -4.3430416  -4.7532334  -3.5847421
H   -3.6783735  -3.6874198  -2.7405963
O   -3.6451955  -2.3836602  -1.2229056
H   -2.7181579  -2.1585266  -1.2988483
H   -4.0947968  -1.5395185  -1.1892198
O   -1.4080042  -3.6083116  -5.3216834
H   -1.6298797  -3.7503137  -6.2417149
H   -2.2264960  -3.7643554  -4.8509683
O   -2.6899207  -4.1289863   0.9042465
H   -3.1471453  -3.5424224   0.3019677
H   -3.3726819  -4.4446250   1.4959057
O    0.5419186  -2.0794110  -3.9490547
H   -0.1181627  -2.4456171  -4.5373039
H    0.8628790  -1.3010201  -4.4039650
O   -0.8282701  -5.3733670  -0.1012728
H   -0.9957057  -5.5506875  -1.0461053
H    0.0078219  -4.8864261   0.0253141
H   -1.5781227  -4.9030641   0.3094849
31
   Energy =    -631.7176001      kJ/mol
O   -1.8518236  -0.8000081   2.3093811
H   -1.1133047  -1.3956771   2.1844030
H   -2.2188890  -0.6862473   1.4329264
O    0.6164351   2.0114547   4.3595669
H    1.2189831   1.4435272   3.8797279
H    0.7311506   1.7622913   5.2764143
O    0.0460421  -1.2809700  -1.1432483
H   -0.0234048  -1.7749509  -1.9599559
H   -0.8156487  -0.8798112  -1.0318402
O    1.4806745   1.2393664  -0.6065421
H    2.2197836   1.4596188  -1.1731618
H    1.1527673   0.4093938  -0.9521916
O   -2.3949536   0.2013365  -0.4380654
H   -2.0468505   1.0693919  -0.2351976
H   -3.2339130   0.3734132  -0.8651345
O    0.5342071  -2.3373705   1.5742673
H    0.4766726  -2.2296148   0.6250941
H    0.8628453  -3.2280528   1.6948214
O   -0.8241082   2.5208971   0.5090473
H   -0.0008399   2.2373827   0.1119325
H   -0.8406986   3.4684080   0.3756337
O    1.4631007   0.3794603   2.2249729
H    1.6463109   0.6985845   1.3415449
H    1.2918639  -0.5552207   2.1113917
O   -0.9278811   5.3322311   0.1442435
H   -1.5378144   5.8463095  -0.3844870
H   -0.4687363   5.9801835   0.6782801
O   -1.2520028   1.5759129   2.7599596
H   -1.4541478   0.6301494   2.6301348
H   -0.5373008   1.6993218   3.4127666
H   -1.0383742   2.0122003   1.9136726
31
   Energy =    -631.5150573      kJ/mol
O   -1.0593317  -1.0328587   5.0265914
H   -0.4175378  -1.3895403   4.4128080
H   -1.7659528  -1.6781825   5.0363357
O   -0.2247958   1.1493359   1.7975023
H   -0.7759281   1.0475728   1.0217776
H    0.3377687   1.8966781   1.5953834
O   -1.6652380  -3.3602164   2.3328897
H   -1.6044995  -4.0280368   1.6501175
H   -0.8075056  -2.9357903   2.3299134
O   -2.9120538  -0.7041276   2.0194026
H   -3.7385555  -0.7670815   2.4977152
H   -2.5537259  -1.5912146   2.0424046
O   -3.2571723  -3.0112392   4.7473690
H   -2.8198099  -3.3623534   3.9719438
H   -3.3651638  -3.7670294   5.3244047
O    0.6243596  -1.5933345   2.6750378
H    1.5693351  -1.7330956   2.6172502
H    0.4845370  -0.7338519   2.2780611
O   -5.1452794  -0.9067126   3.9723134
H   -6.0540122  -1.2003859   3.9105729
H   -4.6797622  -1.6477736   4.3595776
O   -1.9617111   0.6044778  -0.3702548
H   -2.5498198   0.9789006  -1.0258362
H   -2.5427937   0.1616950   0.2479180
O   -3.9559774   1.6819178   3.9102868
H   -4.4927075   0.8991603   4.0330171
H   -4.3726690   2.3465416   4.4584607
O   -1.5359072   1.1425260   3.9350745
H   -1.3811595   0.2759427   4.3561115
H   -1.1208832   1.1873067   3.0530680
H   -2.4884100   1.3495449   3.8896084
31
   Energy =    -631.2139504      kJ/mol
O   -2.3653757   0.2167299  -0.4226344
H   -1.8013604   0.8995373  -0.7852802
H   -1.8967181  -0.0952068   0.3512563
O   -5.2640340   1.2066190  -3.4088630
H   -6.0645142   0.9972044  -3.8897250
H   -4.7599700   0.3931651  -3.4168347
O   -3.5342762   5.1601185  -1.5732428
H   -2.6417083   5.2406413  -1.2375496
H   -3.4482579   4.6132480  -2.3538738
O   -3.4016862  -0.8931884  -2.9621898
H   -2.9830342  -0.7530217  -2.1131108
H   -3.3483460  -1.8383389  -3.1025339
O   -0.9671007   4.6441654  -0.1111516
H   -0.1368892   5.1198226  -0.0924364
H   -0.7999413   3.8926808  -0.6796408
O   -2.7975476   3.7911182   1.9573651
H   -2.0502560   4.1359230   1.4689839
H   -2.7585629   4.2385395   2.8024364
O   -0.9997857   2.3602548  -1.9400541
H   -1.6761250   2.5664078  -2.5849707
H   -0.2627558   2.0400628  -2.4597803
O   -4.9684772   1.5565945  -0.4993946
H   -5.2044119   1.4326478  -1.4185372
H   -4.1717014   1.0390692  -0.3846470
O   -3.1802556   3.2069580  -3.6996184
H   -3.9021246   2.5786681  -3.6967478
H   -3.0996855   3.4751827  -4.6147223
O   -4.6080566   3.8630608   0.2600534
H   -3.9922444   3.8678615   1.0169800
H   -4.2664450   4.4018477  -0.4783203
H   -4.8081905   2.9526007  -0.0283811
31
   Energy =    -630.8805247      kJ/mol
O   -1.1698447   0.0182261   2.3114204
H   -0.6380676  -0.7700184   2.2030917
H   -1.6846057   0.0724869   1.5064805
O    2.2535295   1.7510061   3.5319647
H    2.5388265   0.9674572   3.0623819
H    2.6803415   1.6871626   4.3861349
O   -0.7736506  -2.0412442  -0.7421857
H   -0.9897031  -2.5887356  -1.4967887
H   -1.4294911  -1.3444434  -0.7560812
O    1.3368721   1.8451586   0.3876461
H    1.9712046   2.5525970   0.5016832
H    1.7976380   1.0602095   0.6832827
O   -2.5627767   0.2413929  -0.2396625
H   -2.2043407   1.0719118  -0.5520936
H   -3.5087381   0.3305587  -0.3539334
O    0.5494415  -2.3049374   1.7590535
H    0.1558791  -2.4116584   0.8932761
H    0.4590217  -3.1640333   2.1709149
O   -1.0570868   2.6562554  -0.9444353
H   -0.1992226   2.3122731  -0.6962489
H   -0.9364800   2.9796652  -1.8370222
O    2.7048206  -0.4041894   1.7063801
H    3.5144297  -0.8061824   1.3920777
H    2.0722727  -1.1220997   1.7247992
O   -0.7222074   3.9878376   1.6614025
H   -0.9384637   3.7030095   0.7737329
H   -1.3374926   4.6983193   1.8416554
O   -0.1809753   2.0858227   3.1563900
H   -0.5740377   1.2622530   2.8108171
H    0.7780844   1.9854597   3.3057800
H   -0.3712181   2.8425448   2.5704165
31
   Energy =    -630.7639668      kJ/mol
O    0.5736330   2.8553356   1.1692193
H   -0.2579144   2.9987535   0.7177644
H    0.9880862   3.7177376   1.1877309
O    2.6549826  -1.7952377   0.8677427
H    3.0599670  -2.5025237   0.3661596
H    2.5459983  -1.0850962   0.2355459
O   -1.4120061  -1.7677110   0.0507914
H   -2.3112441  -1.7888276   0.3775579
H   -1.4165149  -1.0843952  -0.6192164
O    1.3019772   0.3948183  -0.2977881
H    1.2417877   1.2611855   0.1042521
H    0.5908590   0.3778266  -0.9380017
O   -2.7951820   0.9154609   1.9815094
H   -1.9769655   0.7217294   2.4385008
H   -3.2232879   0.0649374   1.8856635
O    0.0734153   0.6675105   2.9385669
H    0.4297522   0.8204549   3.8134859
H    0.3162286   1.4481720   2.4411128
O   -2.0338838   2.6587093  -0.1740145
H   -2.6836854   3.3469182  -0.3153569
H   -2.4017923   2.1223021   0.5279555
O   -4.0393742  -1.6978283   1.3156234
H   -4.2045300  -2.3843867   1.9615433
H   -4.8712461  -1.5990123   0.8529402
O   -1.2086536   0.3962267  -1.8436610
H   -1.3517269   0.4884043  -2.7854065
H   -1.5636019   1.2014057  -1.4674300
O    0.3400417  -1.5139511   1.7591763
H    0.2882550  -0.6520591   2.2137596
H   -0.3565693  -1.5996261   1.0812541
H    1.2260497  -1.6608348   1.3776000
31
   Energy =    -630.6410822      kJ/mol
O   -0.0163396  -3.1378267   0.7155449
H    0.6956435  -3.6969446   0.4051926
H    0.3932676  -2.2845348   0.8568468
O    0.0430094  -4.3562702  -2.6102328
H    0.4589391  -3.6062178  -3.0348210
H    0.6853201  -4.6535470  -1.9660941
O    1.1879632  -1.6863262  -3.2604274
H    1.5744661  -1.3897276  -4.0841361
H    1.9143041  -1.6756986  -2.6373967
O    2.1648247  -4.6352583  -0.5839240
H    2.7926076  -5.3085667  -0.3223984
H    2.6968632  -3.8515293  -0.7201410
O   -0.8854007   1.1806311   0.1001269
H   -1.6728270   1.1873327   0.6439707
H   -0.7772319   2.0904884  -0.1761166
O   -1.2895216  -0.8352489  -2.0066907
H   -0.4342705  -0.9338390  -2.4246341
H   -1.1531345  -0.1654061  -1.3369441
O    1.3522672  -0.5215793   0.9408372
H    0.6614767   0.1092965   0.7392051
H    1.6565518  -0.2729823   1.8134549
O   -2.7519275  -3.7298128   0.5688813
H   -1.8704627  -3.6634860   0.9355851
H   -3.0989023  -4.5473172   0.9254571
O    3.0666592  -1.8497816  -1.0198414
H    2.5986113  -1.3427456  -0.3567450
H    3.9608457  -1.5097219  -0.9945227
O   -1.9905022  -3.1975582  -1.7512170
H   -2.2830235  -3.4575541  -0.8573383
H   -1.7950590  -2.2426046  -1.7965075
H   -1.2266366  -3.7299948  -2.0431179
31
   Energy =    -630.5470485      kJ/mol
O   -0.0110711   1.5613530   2.7075441
H   -0.2212106   1.8267949   1.8124278
H   -0.6159803   0.8432876   2.8927955
O   -0.1462165  -1.2622377   0.9123045
H   -0.3882074  -2.0372022   0.4056274
H   -0.7097755  -1.2955901   1.6850529
O    2.5375659  -0.7424889   3.9693907
H    1.8105017  -0.9182540   4.5663292
H    2.8056891   0.1527827   4.1754244
O   -1.5238845  -0.8627615   3.3721806
H   -2.4475680  -0.9296130   3.6134089
H   -1.0502682  -1.0808533   4.1746610
O    3.4088152   2.0705368   3.8094813
H    2.7037697   2.5765926   4.2128046
H    4.2045264   2.3833435   4.2394196
O    0.9502777   3.2370916   4.8360860
H    0.4898914   2.8001664   4.1198513
H    0.5601379   4.1101152   4.8744532
O    1.1167264   1.0961175   6.8212545
H    1.1928979   1.4236257   7.7172386
H    1.0012888   1.8822135   6.2877956
O    2.7243851   1.7402888   0.9959628
H    3.0321616   2.0262921   1.8558040
H    3.4060835   2.0286529   0.3893454
O    0.1836304  -1.3144559   5.6481409
H    0.3657657  -0.5552893   6.2016244
H    0.2084428  -2.0597588   6.2479401
O    2.1655087  -0.6313219   1.5412508
H    2.2912788  -0.7232613   2.5045340
H    1.2623901  -0.8881375   1.2755286
H    2.3803293   0.2716982   1.2402650
31
   Energy =    -630.4172272      kJ/mol
O   -1.5691178  -0.9572647   0.7798880
H   -1.7176156  -1.7007931   0.1959658
H   -2.0970213  -0.2511214   0.4076907
O    2.8105106   0.7139123   1.2329934
H    2.4757809  -0.0428362   0.7522243
H    3.5354980   0.3664382   1.7521334
O   -1.3950519  -2.7024016  -1.5646806
H   -1.8141972  -3.4850777  -1.9218732
H   -1.6041614  -2.0109597  -2.1924007
O    0.8182866   1.0492530  -2.3040496
H    1.5958641   1.3213589  -2.7910639
H    1.1265163   0.3442893  -1.7349522
O   -2.9747541   1.2088465  -0.6281212
H   -2.8297476   0.8451727  -1.5013713
H   -3.8777359   1.5252476  -0.6472385
O   -0.5270963   0.0582713   3.2045363
H   -1.0083449  -0.4130969   2.5247841
H   -1.1163554   0.0589268   3.9586082
O   -1.8189474  -0.1007471  -2.9859354
H   -0.9466954   0.2894462  -2.9332398
H   -2.0695355  -0.0042084  -3.9044871
O    1.2253196  -1.0846129  -0.3221601
H    1.3002532  -1.9582538  -0.7055501
H    0.3369138  -1.0538878   0.0323006
O   -0.4156300   2.4775370  -0.0290444
H   -1.3222812   2.2033391  -0.1656111
H    0.0481915   2.1674393  -0.8065791
O    0.7402762   1.8131451   2.0352675
H    0.1989126   1.1924040   2.5585183
H    1.6019029   1.4203794   1.7996404
H    0.2614775   2.1194074   1.2420835
31
   Energy =    -630.3016958      kJ/mol
O   -1.0309256  -0.5163876   4.0148783
H   -0.9857421  -1.3978401   3.6449443
H   -1.9402424  -0.2481013   3.8844310
O    1.8713718  -0.2922179   1.2782706
H    2.6591080   0.0038346   0.8225560
H    1.5054073  -0.9690197   0.7091831
O   -3.5869014  -2.1260497   1.4851810
H   -2.8118231  -2.5557934   1.8463253
H   -4.2560504  -2.8101011   1.4723476
O   -2.1064389  -0.9249600  -0.7741980
H   -2.7350482  -1.3480715  -0.1896655
H   -2.5450144  -0.9062254  -1.6245814
O   -3.6154437   0.4389172   2.8979864
H   -3.8350433  -0.3881537   2.4695230
H   -4.4364237   0.7280917   3.2957567
O   -0.9696225  -3.0223667   2.4735751
H   -0.4355021  -2.8949812   1.6897770
H   -0.6382072  -3.8325872   2.8603024
O   -3.3270180  -0.7782450  -3.3630790
H   -3.3106744   0.0270179  -3.8799308
H   -3.7587620  -1.4176640  -3.9292872
O    0.3315371  -2.2993413  -0.0776927
H    0.6171651  -2.8989532  -0.7667018
H   -0.4399345  -1.8657886  -0.4419934
O   -1.7574798   1.5129129   0.8299717
H   -2.4994087   1.3971371   1.4232581
H   -1.8532327   0.8108421   0.1867150
O    0.1085712   1.0063394   2.3960368
H    0.8556007   0.5663141   1.9482529
H   -0.5752239   1.2821041   1.7568468
H   -0.2681339   0.4405389   3.0961430
31
   Energy =    -630.2077930      kJ/mol
O   -2.1191530  -1.6184010  -4.1603632
H   -3.0000360  -1.3194830  -4.3851840
H   -1.6337992  -0.8149719  -3.9738573
O    0.8516737  -4.2716100  -3.3326841
H    0.0264383  -4.2121323  -2.8517473
H    0.6373550  -3.9684282  -4.2147269
O    0.3449358  -1.1307728  -1.1656622
H    0.1467737  -0.4835558  -1.8421925
H   -0.3876190  -1.7456004  -1.2003264
O   -0.1007885  -2.8958786  -5.8022145
H   -0.8779898  -2.5321068  -5.3785643
H   -0.4397700  -3.3577285  -6.5687896
O   -0.1904538   0.5181268  -3.5334598
H   -0.2388234   1.4733385  -3.5005621
H    0.4545465   0.3342357  -4.2161089
O    1.6094353  -0.5342902  -5.6348831
H    1.7694979  -0.1352759  -6.4898795
H    1.0972167  -1.3190659  -5.8288172
O   -4.8018005  -0.8391597  -4.8137446
H   -5.3040902  -1.1185584  -5.5789196
H   -5.4264483  -0.3428033  -4.2852593
O    3.5179117  -1.2033414  -3.5931291
H    3.0363641  -0.9579631  -4.3829093
H    4.4218952  -1.3121851  -3.8877784
O   -1.5441401  -3.3129531  -1.8818206
H   -2.2888649  -3.7267575  -1.4459282
H   -1.9329072  -2.8199418  -2.6040749
O    2.1674584  -2.5785977  -2.0674136
H    1.7270243  -3.2994282  -2.5558878
H    2.7745873  -2.0783799  -2.6447889
H    1.5164489  -1.9891176  -1.6421074
31
   Energy =    -629.8953029      kJ/mol
O    2.5449967  -0.0553085   3.7267299
H    2.2491785   0.6724082   3.1801303
H    1.8607118  -0.7179389   3.6343910
O    4.9012470   2.2249516   1.6277949
H    5.4661621   2.9558201   1.8779018
H    5.1930247   1.4976813   2.1771536
O    3.3060350  -1.0403581  -0.0100962
H    3.6690216  -0.2755917  -0.4564417
H    2.3883839  -0.8156298   0.1424323
O    5.3105675  -0.1924010   3.4418522
H    5.8417374  -0.3664022   4.2186620
H    4.4208993  -0.0874733   3.7785004
O    0.5612902  -0.2335581   0.6874092
H    0.8744095   0.6256740   0.9694161
H   -0.0913903  -0.0416772   0.0143258
O    0.5449004  -2.1261965   2.9067914
H   -0.3260855  -2.3032172   3.2616131
H    0.3827720  -1.5943409   2.1278849
O    1.9308501   2.0711808   1.7856998
H    2.8602192   2.2335232   1.6251719
H    1.5652164   2.9357912   1.9717432
O    3.0187534  -3.5282996   3.0453450
H    2.9486529  -4.4755664   2.9286280
H    2.1158229  -3.2141049   3.0023394
O    4.3610233   1.3725026  -1.1121034
H    4.9883110   1.5824438  -1.8036856
H    4.7366815   1.7604566  -0.3220250
O    4.5372824  -2.0083563   1.8482670
H    3.9632148  -2.6567954   2.2978878
H    4.0802371  -1.5947556   1.0918084
H    4.8693565  -1.3359484   2.4725907
31
   Energy =    -629.7835083      kJ/mol
O   -2.9984282  -4.2399627  -1.4399719
H   -3.3718124  -5.0648864  -1.7497079
H   -2.1154364  -4.4699951  -1.1514204
O    0.8862189  -1.9702180  -0.8479451
H    0.5942777  -2.8789770  -0.7788173
H    0.9828564  -1.6799514   0.0588392
O   -2.1871966  -0.2098714   0.6487755
H   -1.4479691  -0.3487267   1.2404792
H   -2.7689612  -0.9515623   0.8139898
O    1.2360637  -6.9584198  -0.5724853
H    1.9393292  -7.0062598  -1.2197721
H    1.2496313  -7.8122056  -0.1403777
O   -1.1909013  -3.6182249   2.3425608
H   -1.3370891  -4.1125500   3.1488629
H   -2.0688946  -3.3827678   2.0433300
O   -3.6541238  -2.7312911   1.0032724
H   -4.5806900  -2.7630657   1.2405838
H   -3.5987752  -3.2272468   0.1866846
O   -0.3559900  -4.5899237  -0.3232284
H   -0.5207915  -4.4470979   0.6085938
H    0.1666430  -5.3910187  -0.3540960
O   -2.4724940  -1.8921969  -3.0315850
H   -2.7655423  -2.7145002  -2.6394227
H   -3.1479643  -1.6796159  -3.6753243
O    0.3137177  -1.1357665   1.9575634
H    0.8388410  -0.8067457   2.6868385
H   -0.0561677  -1.9573421   2.2801304
O   -1.0468236  -0.5624020  -1.5432774
H   -0.2435910  -1.0825236  -1.3522891
H   -1.6224620  -1.0214173  -2.1836922
H   -1.5307965  -0.3440669  -0.7245677
31
   Energy =    -629.5622392      kJ/mol
O   -1.3813829   1.7077988   4.7971033
H   -0.4849175   1.8833763   4.5118425
H   -1.3333095   0.8538651   5.2264487
O   -3.5686788  -0.9702597   4.2996480
H   -2.7764748  -1.1936367   4.7878762
H   -4.0931435  -1.7706088   4.3147896
O   -0.8259233   0.0189813   1.4605679
H   -0.1924446  -0.3200318   2.0927278
H   -0.5515586   0.9229726   1.3076791
O   -1.0406787  -1.1664600   5.5810717
H   -0.7380532  -1.5619305   6.3983062
H   -0.2773476  -1.1939470   5.0045118
O    0.0935736   4.5406816  -0.8785115
H    0.0747026   4.2325549  -1.7843553
H    0.3759281   5.4529064  -0.9415447
O   -0.4796905   2.8988057   1.3908029
H   -1.3424825   3.1572916   1.7142629
H   -0.3275347   3.4655516   0.6348274
O    1.2652545   2.1452455   3.5644675
H    1.9271795   2.7923645   3.8072505
H    0.8162630   2.5320663   2.8130505
O   -3.1036598   2.9186835   2.9600194
H   -2.6019256   2.7376686   3.7545932
H   -3.8444375   3.4455443   3.2592141
O    1.0830623  -0.7473918   3.6129275
H    1.3575886   0.1682949   3.6576980
H    1.8927942  -1.2329350   3.4566158
O   -3.0894022   0.4643327   2.3613862
H   -3.1753274   1.4024445   2.6158438
H   -2.2023608   0.2743319   2.0018827
H   -3.3034021  -0.1265180   3.1079015
31
   Energy =    -629.4501647      kJ/mol
O    3.5985932   1.5780395   0.4346313
H    3.5465472   2.2389970  -0.2554975
H    4.4082930   1.1023781   0.2502850
O    3.5375804  -2.3042513  -0.0997419
H    3.1453477  -2.5961627  -0.9224160
H    4.3346524  -1.8451896  -0.3639197
O    2.9736325  -0.0583564  -2.8441132
H    2.3633910   0.6770112  -2.8959896
H    3.8399967   0.3454448  -2.8911112
O    5.6921125  -0.3408262  -0.4288802
H    5.8545661   0.1652506  -1.2247108
H    6.5603080  -0.4766345  -0.0498763
O    0.9585118   2.0893082  -2.5654619
H    0.4788129   1.4543470  -2.0338939
H    0.3164457   2.4023460  -3.2023369
O    0.0978851  -0.3823657  -1.0544524
H    0.3778327  -1.1338590  -1.5766961
H   -0.7550399  -0.6384678  -0.7040499
O    3.4708107   3.3889664  -1.8636718
H    3.4367491   4.3417135  -1.7802209
H    2.5834161   3.1390463  -2.1204249
O    1.5984835  -2.4701654  -2.4118129
H    1.4895635  -3.0844959  -3.1374752
H    2.1135232  -1.7527521  -2.7804640
O    5.5302500   1.4572431  -2.6911505
H    6.1289308   1.6928381  -3.3996190
H    5.0236562   2.2531883  -2.5308843
O    2.0876112  -0.3775175   0.5222704
H    1.3003803  -0.3285755  -0.0522363
H    2.6328190  -1.1586771   0.3107909
H    2.6121101   0.4440163   0.4757005
31
   Energy =    -629.3465072      kJ/mol
O   -1.1398212  -1.5427443  -0.7496751
H   -1.4050180  -1.8546929   0.1153162
H   -1.6075976  -2.1096047  -1.3626235
O    2.1662859  -3.3422280   0.4593251
H    2.2740475  -3.2490655   1.4056652
H    1.4951754  -4.0171891   0.3598790
O    0.0379411  -5.2113689  -0.2183725
H    0.2138597  -5.2628491  -1.1576562
H   -0.9120740  -5.1132745  -0.1575436
O    1.6963614  -2.4095279  -3.3552192
H    1.2750567  -3.2608379  -3.4719451
H    2.5187905  -2.4807967  -3.8393498
O   -2.8697066  -4.7534335   0.0707360
H   -2.7568095  -4.1085939   0.7687958
H   -3.5194798  -5.3666095   0.4137536
O   -1.8829571  -2.6678456   1.8474014
H   -2.2287442  -2.1235577   2.5545317
H   -1.2082852  -3.2029611   2.2649184
O   -2.4350915  -3.5529057  -2.5195356
H   -2.7955376  -4.0207325  -1.7664965
H   -3.1971808  -3.3454135  -3.0599226
O    0.1187546  -4.6065607   2.6868459
H    0.1088268  -5.1437697   1.8949120
H    0.1977583  -5.2366306   3.4028219
O    0.0985666  -4.8089671  -3.2441132
H    0.0180806  -5.5054694  -3.8954640
H   -0.7832435  -4.4439041  -3.1734646
O    1.3051061  -1.5995881  -1.0644174
H    1.6925095  -2.2157375  -0.4144449
H    1.5253307  -1.8631604  -1.9777719
H    0.3405956  -1.5158401  -0.9423870
31
   Energy =    -629.2956923      kJ/mol
O    2.2796063   1.0991533  -3.7146066
H    2.4810620   0.5465186  -4.4694985
H    1.5702057   1.6666184  -4.0155806
O    1.2866645   1.1792217   1.0178108
H    1.5882058   0.5220232   1.6447193
H    1.0842416   0.6804616   0.2265368
O    0.2645298   4.4792069  -0.8479118
H   -0.3516698   3.8189514  -1.1644746
H    0.6701702   4.8283217  -1.6412756
O    0.5572688   0.0541683  -1.5189433
H    0.3330873  -0.8584023  -1.7000753
H    1.1643407   0.2951481  -2.2184029
O    1.6633168   5.3053071  -3.2507248
H    2.5122289   4.8637629  -3.2661613
H    1.8360708   6.1698002  -3.6230944
O    4.1150437   3.6692428  -0.2267538
H    4.8542068   4.2117293   0.0474677
H    4.1836647   3.6352431  -1.1806858
O    0.1670423   2.9327838  -4.3070846
H   -0.4954556   2.7867969  -3.6320768
H    0.5221305   3.7995310  -4.1108378
O    3.9783864   3.4630216  -3.0976742
H    3.5236363   2.6486279  -3.3117224
H    4.7284664   3.4818867  -3.6917072
O   -1.3715662   2.2902403  -1.8220538
H   -2.2876097   2.0844519  -1.6366714
H   -0.9039203   1.4718134  -1.6567176
O    1.8706776   3.5448758   0.7561463
H    1.6620827   2.6077932   0.9309316
H    2.7806207   3.6486739   0.4193747
H    1.2201514   3.9456408   0.1491960
31
   Energy =    -629.0705235      kJ/mol
O   -1.4071545   0.2870209   3.1965772
H   -1.1628532   1.0013504   2.6084432
H   -0.9969479   0.5128781   4.0311851
O   -2.3987650  -1.7247098  -0.4169057
H   -1.8166164  -1.0250254  -0.7125337
H   -1.9932179  -2.0504654   0.3863789
O   -4.1194788   1.7131181  -1.0940926
H   -4.1124724   2.3788756  -0.4066559
H   -3.2014874   1.6219229  -1.3487033
O   -1.6447978  -2.4887890   2.2795613
H   -0.9768936  -3.0865550   2.6148687
H   -1.4202155  -1.6402962   2.6609719
O   -3.9990725   3.0668105   1.5442147
H   -4.5425672   3.7916034   1.8526625
H   -4.3211779   2.3044193   2.0246927
O   -4.2694165   0.3348908   2.6681852
H   -4.6036154  -0.5154576   2.9529132
H   -3.3502377   0.3324998   2.9345607
O   -1.1468932   2.4929735   1.2612561
H   -0.5945328   3.2679995   1.3616742
H   -2.0402804   2.8206335   1.3629887
O   -4.5905568  -2.5275565   2.3784453
H   -3.6666326  -2.7769020   2.3849400
H   -5.0629629  -3.3563869   2.4541018
O   -1.2478710   0.8629512  -1.1844421
H   -1.0206350   1.4108146  -0.4334024
H   -0.5613088   1.0405501  -1.8270479
O   -4.4074455  -0.3964179   0.2222764
H   -4.4085776  -0.1994970   1.1779994
H   -4.3686929   0.4216723  -0.3082066
H   -3.6829974  -1.0062731  -0.0131748
